CID 162020458

C85H100BCl6F3N8NaO12S — CID 162020458

About CID 162020458

CID 162020458 (PubChem CID 162020458) has the molecular formula C85H100BCl6F3N8NaO12S and a molecular weight of 1761.36 g/mol.

Molecular Properties

• Compound Name: CID 162020458
• PubChem CID: 162020458
• Molecular Formula: C85H100BCl6F3N8NaO12S
• Molecular Weight: 1761.36 g/mol
• Exact Mass: 1757.53
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2CC(CCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1.CC(C)Oc1cc(C(=O)O)cc2sc(N3C[C@H]4CC(CCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@H]4C3)nc12.O=Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.OCC(F)(F)F.[B].[H-].[Na+]
• InChI: InChI=1S/C32H33Cl2N3O4S.C26H32Cl2N2O3.C13H9Cl2NO2.C12H22N2O2.C2H3F3O.B.Na.H/c1-16(2)40-25-12-19(31(38)39)13-26-29(25)35-32(42-26)37-14-20-10-17(11-21(20)15-37)6-9-22-28(36-41-30(22)18-7-8-18)27-23(33)4-3-5-24(27)34;1-26(2,3)32-25(31)30-13-17-11-15(12-18(17)14-30)7-10-19-23(29-33-24(19)16-8-9-16)22-20(27)5-4-6-21(22)28;14-9-2-1-3-10(15)11(9)12-8(6-17)13(18-16-12)7-4-5-7;1-12(2,3)16-11(15)14-6-8-4-10(13)5-9(8)7-14;3-2(4,5)1-6;;;/h3-5,12-13,16-18,20-21H,6-11,14-15H2,1-2H3,(H,38,39);4-6,15-18H,7-14H2,1-3H3;1-3,6-7H,4-5H2;8-10H,4-7,13H2,1-3H3;6H,1H2;;;/q;;;;;;+1;-1/t17?,20-,21+;15?,17-,18+;;8-,9+,10?
• InChIKey: GJLLSISPXDZZGK-XASFPSLFSA-N
• XLogP: 19.27
• TPSA: 263.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.36
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162020458?

The IUPAC name of CID 162020458 (CID 162020458) is not available.

What is the SMILES notation for CID 162020458?

The canonical SMILES for CID 162020458 is CC(C)(C)OC(=O)N1C[C@H]2CC(CCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1.CC(C)Oc1cc(C(=O)O)cc2sc(N3C[C@H]4CC(CCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@H]4C3)nc12.O=Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.OCC(F)(F)F.[B].[H-].[Na+].

What is the InChIKey of CID 162020458?

The InChIKey is GJLLSISPXDZZGK-XASFPSLFSA-N. The full InChI is InChI=1S/C32H33Cl2N3O4S.C26H32Cl2N2O3.C13H9Cl2NO2.C12H22N2O2.C2H3F3O.B.Na.H/c1-16(2)40-25-12-19(31(38)39)13-26-29(25)35-32(42-26)37-14-20-10-17(11-21(20)15-37)6-9-22-28(36-41-30(22)18-7-8-18)27-23(33)4-3-5-24(27)34;1-26(2,3)32-25(31)30-13-17-11-15(12-18(17)14-30)7-10-19-23(29-33-24(19)16-8-9-16)22-20(27)5-4-6-21(22)28;14-9-2-1-3-10(15)11(9)12-8(6-17)13(18-16-12)7-4-5-7;1-12(2,3)16-11(15)14-6-8-4-10(13)5-9(8)7-14;3-2(4,5)1-6;;;/h3-5,12-13,16-18,20-21H,6-11,14-15H2,1-2H3,(H,38,39);4-6,15-18H,7-14H2,1-3H3;1-3,6-7H,4-5H2;8-10H,4-7,13H2,1-3H3;6H,1H2;;;/q;;;;;;+1;-1/t17?,20-,21+;15?,17-,18+;;8-,9+,10?;;;;.

What are the key properties of CID 162020458?

CID 162020458 has a molecular weight of 1761.36 g/mol, XLogP of 19.27, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162020458 is sourced from PubChem (CID 162020458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).